============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 16 1.040 5.682 -2.285 4.186 -99.200 -91.000 TRP6 16 1.020 5.483 -0.664 2.484 -99.200 -91.000 TRP 20 1.040 -9.219 2.137 1.586 -99.200 -91.000 TRP6 20 1.020 -8.925 0.065 2.676 -99.200 -91.000 TYR 27 0.840 -2.747 6.125 3.942 -99.200 -91.000 TYR 28 0.840 -0.796 -0.432 -0.574 -99.200 -91.000 HIS 31 0.900 3.214 0.777 11.118 -99.200 -91.000 HIS 37 0.900 6.258 3.259 0.391 -99.200 -91.000 TRP 38 1.040 0.174 8.624 -3.074 -99.200 -91.000 TRP6 38 1.020 -1.735 8.896 -1.714 -99.200 -91.000 HIS 40 0.900 1.024 -4.601 -2.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA13 GLY 1 HA2 -0.00 -0.11 0.22 -0.51 4.01 3.61 2ysbA13 GLY 1 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.62 2ysbA13 SER 2 H -0.00 0.05 0.05 -0.55 8.46 8.01 2ysbA13 SER 2 HA 0.00 0.07 0.47 -0.75 4.49 4.28 2ysbA13 SER 2 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 2ysbA13 SER 2 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2ysbA13 SER 3 H 0.00 0.06 0.11 -0.55 8.46 8.09 2ysbA13 SER 3 HA -0.00 -0.02 0.36 -0.75 4.49 4.07 2ysbA13 SER 3 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 2ysbA13 SER 3 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2ysbA13 GLY 4 H -0.01 0.07 0.19 -0.55 8.43 8.13 2ysbA13 GLY 4 HA2 -0.03 0.11 0.38 -0.51 4.01 3.96 2ysbA13 GLY 4 HA3 -0.05 -0.03 0.35 -0.51 4.01 3.77 2ysbA13 SER 5 H -0.01 0.02 -0.10 -0.55 8.46 7.82 2ysbA13 SER 5 HA 0.02 0.15 0.76 -0.75 4.49 4.67 2ysbA13 SER 5 HB2 0.05 0.03 -0.02 -0.04 3.95 3.96 2ysbA13 SER 5 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.89 2ysbA13 SER 6 H 0.11 0.27 0.15 -0.55 8.46 8.45 2ysbA13 SER 6 HA 0.06 0.05 0.66 -0.75 4.49 4.51 2ysbA13 SER 6 HB2 0.07 0.04 -0.03 -0.04 3.95 4.00 2ysbA13 SER 6 HB3 0.06 -0.07 -0.00 -0.04 3.93 3.87 2ysbA13 GLY 7 H 0.07 0.12 0.09 -0.55 8.43 8.17 2ysbA13 GLY 7 HA2 0.09 -0.00 0.35 -0.51 4.01 3.94 2ysbA13 GLY 7 HA3 0.14 0.27 0.88 -0.51 4.01 4.79 2ysbA13 GLU 8 H 0.08 0.16 0.12 -0.55 8.60 8.42 2ysbA13 GLU 8 HA 0.01 0.11 0.58 -0.75 4.29 4.24 2ysbA13 GLU 8 HB2 -0.01 -0.00 0.25 -0.04 2.09 2.28 2ysbA13 GLU 8 HB3 -0.11 -0.02 0.10 -0.04 1.99 1.92 2ysbA13 GLU 8 HG2 -0.04 0.04 0.04 -0.04 2.34 2.33 2ysbA13 GLU 8 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2ysbA13 ASP 9 H 0.05 0.30 0.15 -0.55 8.40 8.35 2ysbA13 ASP 9 HA 0.16 0.11 0.46 -0.75 4.63 4.60 2ysbA13 ASP 9 HB2 0.13 0.03 0.04 -0.04 2.71 2.87 2ysbA13 ASP 9 HB3 0.07 -0.02 0.13 -0.04 2.70 2.84 2ysbA13 LEU 10 H -0.22 0.39 -0.75 -0.55 8.37 7.25 2ysbA13 LEU 10 HA -0.13 0.05 0.24 -0.75 4.35 3.76 2ysbA13 LEU 10 HB2 -1.44 -0.04 0.00 -0.04 1.64 0.12 2ysbA13 LEU 10 HB3 -0.36 0.08 -0.09 -0.04 1.64 1.22 2ysbA13 LEU 10 HG -0.33 -0.05 -0.03 -0.04 1.64 1.19 2ysbA13 LEU 10 HD13 -0.30 -0.01 -0.08 -0.04 0.93 0.50 2ysbA13 LEU 10 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.70 2ysbA13 PRO 11 HA 0.03 0.09 0.45 -0.51 4.44 4.50 2ysbA13 PRO 11 HB2 -0.01 0.06 0.14 -0.04 2.28 2.43 2ysbA13 PRO 11 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2ysbA13 PRO 11 HG2 -0.04 0.02 0.09 -0.04 2.03 2.05 2ysbA13 PRO 11 HG3 -0.03 0.03 0.08 -0.04 2.03 2.06 2ysbA13 PRO 11 HD2 -0.11 0.03 0.12 -0.04 3.68 3.69 2ysbA13 PRO 11 HD3 -0.05 0.12 0.14 -0.04 3.65 3.83 2ysbA13 LEU 12 H 0.09 0.32 0.26 -0.55 8.37 8.49 2ysbA13 LEU 12 HA -0.15 -0.05 0.27 -0.75 4.35 3.67 2ysbA13 LEU 12 HB2 0.05 -0.01 0.08 -0.04 1.64 1.72 2ysbA13 LEU 12 HB3 -0.01 0.03 -0.00 -0.04 1.64 1.61 2ysbA13 LEU 12 HG 0.10 0.15 0.05 -0.04 1.64 1.91 2ysbA13 LEU 12 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.00 2ysbA13 LEU 12 HD23 -0.79 -0.02 -0.00 -0.04 0.89 0.03 2ysbA13 PRO 13 HA -0.07 0.15 0.44 -0.51 4.44 4.45 2ysbA13 PRO 13 HB2 -0.08 0.07 -0.03 -0.04 2.28 2.20 2ysbA13 PRO 13 HB3 -0.20 0.04 0.09 -0.04 2.02 1.90 2ysbA13 PRO 13 HG2 -0.92 -0.06 -0.06 -0.04 2.03 0.95 2ysbA13 PRO 13 HG3 -0.90 0.04 -0.01 -0.04 2.03 1.13 2ysbA13 PRO 13 HD2 -0.62 0.01 0.17 -0.04 3.68 3.20 2ysbA13 PRO 13 HD3 -0.47 0.12 0.11 -0.04 3.65 3.37 2ysbA13 PRO 14 HA 0.07 0.07 0.49 -0.51 4.44 4.56 2ysbA13 PRO 14 HB2 0.05 0.02 0.09 -0.04 2.28 2.40 2ysbA13 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 2ysbA13 PRO 14 HG2 0.05 0.02 0.18 -0.04 2.03 2.22 2ysbA13 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA13 PRO 14 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 2ysbA13 PRO 14 HD3 -0.00 0.18 0.20 -0.04 3.65 3.98 2ysbA13 GLY 15 H 0.14 0.28 0.28 -0.55 8.43 8.58 2ysbA13 GLY 15 HA2 0.11 0.02 0.33 -0.51 4.01 3.96 2ysbA13 GLY 15 HA3 0.16 0.17 0.90 -0.51 4.01 4.72 2ysbA13 TRP 16 H 0.37 0.39 0.05 -0.55 7.97 8.22 2ysbA13 TRP 16 HA -0.04 0.20 1.00 -0.75 4.62 5.02 2ysbA13 TRP 16 HB2 -0.09 0.13 0.06 -0.04 3.23 3.30 2ysbA13 TRP 16 HB3 -0.12 -0.04 0.02 -0.04 3.23 3.05 2ysbA13 TRP 16 HD1 -0.06 -0.01 -0.36 -0.04 7.22 6.75 2ysbA13 TRP 16 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.98 2ysbA13 TRP 16 HE3 -0.19 -0.04 -0.16 -0.04 7.59 7.15 2ysbA13 TRP 16 HZ2 -0.28 0.01 -0.07 -0.04 7.44 7.06 2ysbA13 TRP 16 HZ3 -0.37 0.06 -0.11 -0.04 7.13 6.67 2ysbA13 TRP 16 HH2 -1.73 0.04 -0.10 -0.04 7.19 5.35 2ysbA13 SER 17 H 0.02 0.54 0.32 -0.55 8.46 8.79 2ysbA13 SER 17 HA 0.09 0.09 0.72 -0.75 4.49 4.63 2ysbA13 SER 17 HB2 0.13 -0.04 -0.02 -0.04 3.95 3.97 2ysbA13 SER 17 HB3 0.04 0.06 -0.03 -0.04 3.93 3.96 2ysbA13 VAL 18 H -0.02 0.16 0.18 -0.55 8.24 8.01 2ysbA13 VAL 18 HA -0.40 0.22 1.01 -0.75 4.13 4.20 2ysbA13 VAL 18 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 2ysbA13 VAL 18 HG13 -0.30 -0.00 -0.00 -0.04 0.97 0.62 2ysbA13 VAL 18 HG23 -1.01 -0.01 -0.15 -0.04 0.95 -0.26 2ysbA13 ASP 19 H -1.00 0.70 0.40 -0.55 8.40 7.96 2ysbA13 ASP 19 HA -0.25 0.11 0.72 -0.75 4.63 4.46 2ysbA13 ASP 19 HB2 -0.64 -0.02 -0.05 -0.04 2.71 1.96 2ysbA13 ASP 19 HB3 -0.07 0.02 -0.08 -0.04 2.70 2.53 2ysbA13 TRP 20 H 0.36 0.16 0.13 -0.55 7.97 8.08 2ysbA13 TRP 20 HA 0.14 0.38 0.95 -0.75 4.62 5.33 2ysbA13 TRP 20 HB2 0.04 -0.03 0.12 -0.04 3.23 3.31 2ysbA13 TRP 20 HB3 0.07 0.08 -0.09 -0.04 3.23 3.25 2ysbA13 TRP 20 HD1 0.06 0.04 -0.45 -0.04 7.22 6.83 2ysbA13 TRP 20 HE1 0.03 0.05 -0.05 -0.04 10.20 10.18 2ysbA13 TRP 20 HE3 -0.01 -0.03 0.02 -0.04 7.59 7.53 2ysbA13 TRP 20 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.38 2ysbA13 TRP 20 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.07 2ysbA13 TRP 20 HH2 0.02 0.00 -0.05 -0.04 7.19 7.12 2ysbA13 THR 21 H 0.36 0.48 0.30 -0.55 8.28 8.87 2ysbA13 THR 21 HA 0.20 0.13 0.47 -0.75 4.39 4.45 2ysbA13 THR 21 HB 0.08 -0.06 0.16 -0.04 4.32 4.46 2ysbA13 THR 21 HG23 -0.00 0.06 0.03 -0.04 1.22 1.27 2ysbA13 MET 22 H 0.09 0.13 0.15 -0.55 8.47 8.29 2ysbA13 MET 22 HA 0.08 0.13 0.34 -0.75 4.52 4.33 2ysbA13 MET 22 HB2 0.05 0.02 0.16 -0.04 2.15 2.34 2ysbA13 MET 22 HB3 0.05 -0.10 0.14 -0.04 2.03 2.08 2ysbA13 MET 22 HG2 0.03 -0.01 0.00 -0.04 2.63 2.62 2ysbA13 MET 22 HG3 0.04 0.04 -0.18 -0.04 2.56 2.41 2ysbA13 MET 22 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 2ysbA13 ARG 23 H 0.07 0.01 -0.10 -0.55 8.46 7.89 2ysbA13 ARG 23 HA 0.04 0.07 0.33 -0.75 4.34 4.03 2ysbA13 ARG 23 HB2 0.07 -0.13 0.04 -0.04 1.90 1.85 2ysbA13 ARG 23 HB3 0.04 0.07 -0.09 -0.04 1.80 1.79 2ysbA13 ARG 23 HG2 0.03 -0.04 0.05 -0.04 1.67 1.68 2ysbA13 ARG 23 HG3 0.03 -0.00 0.02 -0.04 1.67 1.67 2ysbA13 ARG 23 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2ysbA13 ARG 23 HD3 0.01 0.02 -0.01 -0.04 3.22 3.21 2ysbA13 GLY 24 H 0.15 -0.15 -0.45 -0.55 8.43 7.44 2ysbA13 GLY 24 HA2 0.19 0.12 0.19 -0.51 4.01 4.00 2ysbA13 GLY 24 HA3 0.11 0.21 0.93 -0.51 4.01 4.75 2ysbA13 ARG 25 H 0.23 -0.13 0.10 -0.55 8.46 8.11 2ysbA13 ARG 25 HA 0.20 0.24 0.86 -0.75 4.34 4.89 2ysbA13 ARG 25 HB2 0.24 -0.13 0.10 -0.04 1.90 2.07 2ysbA13 ARG 25 HB3 0.32 0.09 -0.06 -0.04 1.80 2.11 2ysbA13 ARG 25 HG2 -0.07 0.07 -0.01 -0.04 1.67 1.62 2ysbA13 ARG 25 HG3 0.04 0.01 -0.22 -0.04 1.67 1.45 2ysbA13 ARG 25 HD2 -0.01 -0.07 -0.05 -0.04 3.22 3.04 2ysbA13 ARG 25 HD3 -0.30 0.01 -0.03 -0.04 3.22 2.85 2ysbA13 LYS 26 H 0.17 0.20 0.18 -0.55 8.42 8.42 2ysbA13 LYS 26 HA -0.62 0.15 0.79 -0.75 4.32 3.88 2ysbA13 LYS 26 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 2ysbA13 LYS 26 HB3 -0.03 0.01 0.20 -0.04 1.79 1.93 2ysbA13 LYS 26 HG2 -0.80 0.03 -0.32 -0.04 1.46 0.33 2ysbA13 LYS 26 HG3 -1.32 -0.03 -0.10 -0.04 1.46 -0.02 2ysbA13 LYS 26 HD2 0.12 0.07 -0.01 -0.04 1.69 1.83 2ysbA13 LYS 26 HD3 -0.10 -0.02 -0.08 -0.04 1.68 1.44 2ysbA13 LYS 26 HE2 -0.18 -0.03 -0.11 -0.04 2.99 2.63 2ysbA13 LYS 26 HE3 0.12 0.01 -0.09 -0.04 2.99 2.99 2ysbA13 TYR 27 H -0.43 0.52 0.33 -0.55 8.29 8.15 2ysbA13 TYR 27 HA -0.28 0.32 0.96 -0.75 4.56 4.81 2ysbA13 TYR 27 HB2 -0.52 -0.03 -0.09 -0.04 3.06 2.38 2ysbA13 TYR 27 HB3 -0.24 -0.04 -0.18 -0.04 2.98 2.48 2ysbA13 TYR 27 HD2 -0.21 0.02 -0.07 -0.04 7.15 6.84 2ysbA13 TYR 27 HE2 -0.11 -0.06 -0.24 -0.04 6.85 6.40 2ysbA13 TYR 28 H 0.00 0.65 0.23 -0.55 8.29 8.62 2ysbA13 TYR 28 HA -0.20 0.12 0.90 -0.75 4.56 4.62 2ysbA13 TYR 28 HB2 0.30 0.03 0.08 -0.04 3.06 3.44 2ysbA13 TYR 28 HB3 0.27 -0.04 -0.04 -0.04 2.98 3.13 2ysbA13 TYR 28 HD2 0.00 0.16 -0.21 -0.04 7.15 7.07 2ysbA13 TYR 28 HE2 0.08 -0.02 -0.20 -0.04 6.85 6.66 2ysbA13 ILE 29 H -0.14 0.69 0.29 -0.55 8.25 8.54 2ysbA13 ILE 29 HA -0.26 0.13 0.93 -0.75 4.18 4.23 2ysbA13 ILE 29 HB -0.34 0.11 0.16 -0.04 1.89 1.78 2ysbA13 ILE 29 HG12 0.00 -0.03 -0.12 -0.04 1.49 1.30 2ysbA13 ILE 29 HG13 -0.21 -0.07 -0.28 -0.04 1.21 0.60 2ysbA13 ILE 29 HG23 -0.44 -0.01 -0.26 -0.04 0.93 0.17 2ysbA13 ILE 29 HD13 -0.16 -0.00 -0.09 -0.04 0.88 0.59 2ysbA13 ASP 30 H -0.57 0.59 0.22 -0.55 8.40 8.09 2ysbA13 ASP 30 HA -1.50 0.16 0.98 -0.75 4.63 3.52 2ysbA13 ASP 30 HB2 -1.68 0.17 0.06 -0.04 2.71 1.22 2ysbA13 ASP 30 HB3 -0.55 -0.27 0.27 -0.04 2.70 2.12 2ysbA13 HIS 31 H -0.43 0.58 0.26 -0.55 8.41 8.27 2ysbA13 HIS 31 HA -0.16 0.10 0.57 -0.75 4.63 4.39 2ysbA13 HIS 31 HB2 -0.10 0.21 0.21 -0.04 3.26 3.54 2ysbA13 HIS 31 HB3 -0.08 -0.02 0.09 -0.04 3.20 3.15 2ysbA13 HIS 31 HD2 -0.07 0.17 -0.14 -0.04 6.97 6.89 2ysbA13 HIS 31 HE1 -0.06 -0.01 -0.07 -0.04 7.75 7.57 2ysbA13 ASN 32 H -0.17 0.05 -0.08 -0.55 8.53 7.78 2ysbA13 ASN 32 HA 0.00 0.17 0.55 -0.75 4.76 4.72 2ysbA13 ASN 32 HB2 0.04 -0.02 -0.02 -0.04 2.88 2.83 2ysbA13 ASN 32 HB3 0.04 0.05 0.06 -0.04 2.79 2.90 2ysbA13 ASN 32 HD21 0.15 -0.05 -0.05 -0.04 7.03 7.04 2ysbA13 ASN 32 HD22 0.28 0.03 -0.11 -0.04 7.74 7.89 2ysbA13 THR 33 H -0.18 -0.09 -0.24 -0.55 8.28 7.23 2ysbA13 THR 33 HA -0.03 0.25 0.82 -0.75 4.39 4.67 2ysbA13 THR 33 HB -0.01 0.04 0.02 -0.04 4.32 4.33 2ysbA13 THR 33 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 2ysbA13 ASN 34 H -0.18 0.04 -0.19 -0.55 8.53 7.64 2ysbA13 ASN 34 HA -0.16 0.09 0.40 -0.75 4.76 4.33 2ysbA13 ASN 34 HB2 -0.07 0.20 0.24 -0.04 2.88 3.21 2ysbA13 ASN 34 HB3 -0.07 -0.08 0.17 -0.04 2.79 2.77 2ysbA13 ASN 34 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 2ysbA13 ASN 34 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 2ysbA13 THR 35 H -0.26 0.16 0.15 -0.55 8.28 7.77 2ysbA13 THR 35 HA -0.16 0.16 0.81 -0.75 4.39 4.44 2ysbA13 THR 35 HB -0.22 0.08 -0.01 -0.04 4.32 4.12 2ysbA13 THR 35 HG23 -0.09 0.05 -0.15 -0.04 1.22 0.99 2ysbA13 THR 36 H -0.23 0.16 0.18 -0.55 8.28 7.85 2ysbA13 THR 36 HA -0.06 0.32 1.11 -0.75 4.39 5.00 2ysbA13 THR 36 HB -0.24 -0.00 -0.06 -0.04 4.32 3.99 2ysbA13 THR 36 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.96 2ysbA13 HIS 37 H 0.18 0.73 0.33 -0.55 8.41 9.09 2ysbA13 HIS 37 HA -0.05 0.08 0.88 -0.75 4.63 4.78 2ysbA13 HIS 37 HB2 0.37 0.05 0.07 -0.04 3.26 3.73 2ysbA13 HIS 37 HB3 0.19 0.00 0.04 -0.04 3.20 3.39 2ysbA13 HIS 37 HD2 0.17 0.01 -0.06 -0.04 6.97 7.05 2ysbA13 HIS 37 HE1 -0.13 -0.06 -0.22 -0.04 7.75 7.29 2ysbA13 TRP 38 H 0.07 0.16 0.15 -0.55 7.97 7.80 2ysbA13 TRP 38 HA 0.11 0.06 0.50 -0.75 4.62 4.53 2ysbA13 TRP 38 HB2 0.09 -0.03 0.15 -0.04 3.23 3.40 2ysbA13 TRP 38 HB3 0.07 0.04 0.05 -0.04 3.23 3.35 2ysbA13 TRP 38 HD1 0.02 0.02 0.05 -0.04 7.22 7.26 2ysbA13 TRP 38 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.14 2ysbA13 TRP 38 HE3 0.04 0.15 -0.01 -0.04 7.59 7.72 2ysbA13 TRP 38 HZ2 -0.08 0.00 -0.03 -0.04 7.44 7.30 2ysbA13 TRP 38 HZ3 -0.02 -0.04 -0.19 -0.04 7.13 6.84 2ysbA13 TRP 38 HH2 -0.13 -0.04 -0.04 -0.04 7.19 6.93 2ysbA13 SER 39 H 0.38 0.00 -0.12 -0.55 8.46 8.18 2ysbA13 SER 39 HA 0.38 0.17 0.86 -0.75 4.49 5.15 2ysbA13 SER 39 HB2 0.20 0.03 0.02 -0.04 3.95 4.16 2ysbA13 SER 39 HB3 0.17 0.02 0.10 -0.04 3.93 4.18 2ysbA13 HIS 40 H 0.24 0.08 0.16 -0.55 8.41 8.34 2ysbA13 HIS 40 HA -1.07 0.12 0.39 -0.75 4.63 3.31 2ysbA13 HIS 40 HB2 -0.14 0.07 0.21 -0.04 3.26 3.36 2ysbA13 HIS 40 HB3 -0.20 -0.19 0.10 -0.04 3.20 2.87 2ysbA13 HIS 40 HD2 -0.28 0.08 0.07 -0.04 6.97 6.79 2ysbA13 HIS 40 HE1 -0.29 0.08 -0.31 -0.04 7.75 7.19 2ysbA13 PRO 41 HA -0.35 0.14 0.36 -0.51 4.44 4.08 2ysbA13 PRO 41 HB2 -1.13 0.04 -0.06 -0.04 2.28 1.10 2ysbA13 PRO 41 HB3 -1.80 0.03 0.05 -0.04 2.02 0.26 2ysbA13 PRO 41 HG2 -1.17 0.02 0.04 -0.04 2.03 0.88 2ysbA13 PRO 41 HG3 -2.28 0.03 0.03 -0.04 2.03 -0.23 2ysbA13 PRO 41 HD2 -2.21 0.05 0.20 -0.04 3.68 1.68 2ysbA13 PRO 41 HD3 -1.09 0.20 0.16 -0.04 3.65 2.88 2ysbA13 LEU 42 H -0.02 0.03 -0.23 -0.55 8.37 7.60 2ysbA13 LEU 42 HA -0.14 0.17 0.54 -0.75 4.35 4.17 2ysbA13 LEU 42 HB2 -0.03 -0.05 -0.06 -0.04 1.64 1.46 2ysbA13 LEU 42 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 2ysbA13 LEU 42 HG -0.12 -0.08 -0.08 -0.04 1.64 1.32 2ysbA13 LEU 42 HD13 -0.05 0.04 -0.19 -0.04 0.93 0.69 2ysbA13 LEU 42 HD23 -0.23 0.02 -0.12 -0.04 0.89 0.53 2ysbA13 GLU 43 H 0.02 -0.07 -0.32 -0.55 8.60 7.69 2ysbA13 GLU 43 HA -0.05 0.01 0.40 -0.75 4.29 3.90 2ysbA13 GLU 43 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 2ysbA13 GLU 43 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 2ysbA13 GLU 43 HG2 -0.09 0.04 0.03 -0.04 2.34 2.28 2ysbA13 GLU 43 HG3 -0.14 -0.06 0.07 -0.04 2.34 2.18 2ysbA13 SER 44 H -0.03 0.29 0.35 -0.55 8.46 8.52 2ysbA13 SER 44 HA 0.00 0.07 0.52 -0.75 4.49 4.33 2ysbA13 SER 44 HB2 -0.03 0.11 -0.25 -0.04 3.95 3.74 2ysbA13 SER 44 HB3 -0.01 -0.09 -0.02 -0.04 3.93 3.77 2ysbA13 GLY 45 H 0.00 0.12 0.13 -0.55 8.43 8.14 2ysbA13 GLY 45 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 2ysbA13 GLY 45 HA3 -0.01 0.14 0.69 -0.51 4.01 4.31 2ysbA13 PRO 46 HA -0.00 0.12 0.38 -0.51 4.44 4.43 2ysbA13 PRO 46 HB2 -0.00 0.05 0.01 -0.04 2.28 2.29 2ysbA13 PRO 46 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2ysbA13 PRO 46 HG2 -0.01 -0.07 0.01 -0.04 2.03 1.92 2ysbA13 PRO 46 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 2ysbA13 PRO 46 HD2 -0.01 0.13 0.24 -0.04 3.68 4.01 2ysbA13 PRO 46 HD3 -0.00 0.14 0.18 -0.04 3.65 3.92 2ysbA13 SER 47 H -0.01 0.10 -0.64 -0.55 8.46 7.36 2ysbA13 SER 47 HA -0.02 0.04 0.22 -0.75 4.49 3.98 2ysbA13 SER 47 HB2 -0.01 0.19 -0.38 -0.04 3.95 3.71 2ysbA13 SER 47 HB3 -0.01 -0.04 0.24 -0.04 3.93 4.08 2ysbA13 SER 48 H -0.01 0.07 -0.23 -0.55 8.46 7.74 2ysbA13 SER 48 HA -0.01 0.25 0.83 -0.75 4.49 4.80 2ysbA13 SER 48 HB2 -0.01 -0.05 -0.01 -0.04 3.95 3.84 2ysbA13 SER 48 HB3 -0.01 0.00 0.17 -0.04 3.93 4.05 2ysbA13 GLY 49 H -0.02 0.16 -0.38 -0.55 8.43 7.65 2ysbA13 GLY 49 HA2 -0.02 0.27 0.71 -0.51 4.01 4.46 2ysbA13 GLY 49 HA3 -0.02 0.04 0.11 -0.51 4.01 3.63